N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H16ClF7N4O2 — CID 166821552

About N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821552) has the molecular formula C25H16ClF7N4O2 and a molecular weight of 572.87 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821552
• Molecular Formula: C25H16ClF7N4O2
• Molecular Weight: 572.87 g/mol
• Exact Mass: 572.09
• IUPAC Name: N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(NC2CC(F)(F)C2)nc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H16ClF7N4O2/c26-16-2-1-12(27)6-15(16)20-19-17(35-22(38)10-3-11(25(31,32)33)5-13(28)4-10)7-18(36-21(19)23(39)37-20)34-14-8-24(29,30)9-14/h1-7,14,20H,8-9H2,(H,37,39)(H2,34,35,36,38)
• InChIKey: ODFHRBCGBXCYPY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821552) is N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(NC2CC(F)(F)C2)nc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is ODFHRBCGBXCYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF7N4O2/c26-16-2-1-12(27)6-15(16)20-19-17(35-22(38)10-3-11(25(31,32)33)5-13(28)4-10)7-18(36-21(19)23(39)37-20)34-14-8-24(29,30)9-14/h1-7,14,20H,8-9H2,(H,37,39)(H2,34,35,36,38).

What are the key properties of N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 572.87 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloro-5-fluorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).